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Er2Pu(ScSb2)3

Alexandria ALEX

Alex-ID: agm044131040 · Space group: C2/m (#12)

Basic Information

Formula
Er2Pu(ScSb2)3
Alex-ID
agm044131040
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
330.57
ų
Cell a
7.4043
Å
Cell b
7.4043
Å
Cell c
7.3853
Å
α angle
80.38
°
β angle
99.62
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Pu(ScSb2)3
Er
2.00 · 16.7%
Pu
1.00 · 8.3%
Sc
3.00 · 25.0%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-0.9217
eV/atom
Corrected total energy
-78.2468
eV
Raw total energy
-78.2468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
18.0549
Total magnetisation
-5.1088
μB

Additional Information

Prototype ID

AB2C3D6_593_spg12

Decomposition

Pu3ScSb5 Pu4Sb3 ErSb ScSb

Computed at

2025-03-02 02:46:43

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044131040).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm044131040
data_agm044131040
_cell_length_a     7.40432
_cell_length_b     7.40432
_cell_length_c     7.38530
_cell_angle_alpha  80.37936
_cell_angle_beta   99.62064
_cell_angle_gamma  60.02393
_cell_volume       330.57358
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Er1 Er 0.33309 0.33309 0.00000 1.00000
  Er2 Er 0.66691 0.66691 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.16545 0.16545 0.50000 1.00000
  Sc2 Sc 0.83455 0.83455 0.50000 1.00000
  Sc3 Sc 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.42386 0.91155 0.26508 1.00000
  Sb2 Sb 0.24800 0.75200 0.73690 1.00000
  Sb3 Sb 0.57614 0.08845 0.73492 1.00000
  Sb4 Sb 0.08845 0.57614 0.26508 1.00000
  Sb5 Sb 0.75200 0.24800 0.26310 1.00000
  Sb6 Sb 0.91155 0.42386 0.73492 1.00000
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